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Compile Data Set for Download or QSAR

Found 2133 hits with Last Name = 'bartolucci' and Initial = 'g'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50505384
PNG
(CHEMBL4457393)
Show SMILES COc1c(C)cc(cc1C)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N5O2/c1-12-9-14(10-13(2)17(12)27-3)16-11-24-19(18(21)22-16)23-25(20(24)26)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,21,22)
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 0.170n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay

J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50513286
PNG
(CHEMBL4470319)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#6][Se;v2]c2ccc(-[#7]-[#6](=O)-[#6]-[#7]-3-[#6](=O)-[#7]C4([#6]-[#6]-[#6]-[#6]-[#6]4)[#6]-3=O)cc2)cc1
Show InChI InChI=1S/C23H26N4O5SSe/c24-33(31,32)18-8-4-16(5-9-18)15-34-19-10-6-17(7-11-19)25-20(28)14-27-21(29)23(26-22(27)30)12-2-1-3-13-23/h4-11H,1-3,12-15H2,(H,25,28)(H,26,30)(H2,24,31,32)
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 0.200n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50515303
PNG
(CHEMBL4435346)
Show SMILES NS(=O)(=O)c1ccc(OCCCCN(CC#C)CC#C)cc1
Show InChI InChI=1S/C16H20N2O3S/c1-3-11-18(12-4-2)13-5-6-14-21-15-7-9-16(10-8-15)22(17,19)20/h1-2,7-10H,5-6,11-14H2,(H2,17,19,20)
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 0.440n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-f...

J Med Chem 62: 7233-7249 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00845
BindingDB Entry DOI: 10.7270/Q2D79FRD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))		BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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 0.440n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay

J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50505386
PNG
(CHEMBL4442908)
Show SMILES NCCC(=O)Nc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N7O2/c21-11-10-17(28)23-14-8-6-13(7-9-14)16-12-26-19(18(22)24-16)25-27(20(26)29)15-4-2-1-3-5-15/h1-9,12H,10-11,21H2,(H2,22,24)(H,23,28)
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 0.590n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay

J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50539861
PNG
(CHEMBL4638601)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCCOc3ccc4ccc(=O)oc4c3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C25H27N5O7/c1-15-12-29(25(34)26-24(15)33)22-11-19(21(14-31)36-22)30-13-17(27-28-30)4-2-3-9-35-18-7-5-16-6-8-23(32)37-20(16)10-18/h5-8,10,12-13,19,21-22,31H,2-4,9,11,14H2,1H3,(H,26,33,34)/t19-,21+,22+/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay

J Med Chem 63: 7392-7409 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00636
BindingDB Entry DOI: 10.7270/Q2F47SNQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50539860
PNG
(CHEMBL4644555)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCOc3ccc4ccc(=O)oc4c3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C24H25N5O7/c1-14-11-28(24(33)25-23(14)32)21-10-18(20(13-30)35-21)29-12-16(26-27-29)3-2-8-34-17-6-4-15-5-7-22(31)36-19(15)9-17/h4-7,9,11-12,18,20-21,30H,2-3,8,10,13H2,1H3,(H,25,32,33)/t18-,20+,21+/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay

J Med Chem 63: 7392-7409 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00636
BindingDB Entry DOI: 10.7270/Q2F47SNQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50253215
PNG
(CHEMBL4093916)
Show SMILES NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2cc(Br)cc(OC(F)(F)F)c2)cc1
Show InChI InChI=1S/C15H11BrF3N3O4SSe/c16-9-5-8(6-11(7-9)26-15(17,18)19)13(23)22-14(28)21-10-1-3-12(4-2-10)27(20,24)25/h1-7H,(H2,20,24,25)(H2,21,22,23,28)
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 0.700n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze, NEUROFARBA Dept., Sezione di Scienze Farmaceutiche, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Florence, Italy.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measure...

Bioorg Med Chem 25: 3567-3573 (2017)


Article DOI: 10.1016/j.bmc.2017.05.014
BindingDB Entry DOI: 10.7270/Q27H1N1N
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513283
PNG
(CHEMBL4534829)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)NCCc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C19H26N4O5S/c1-13-3-2-9-19(11-13)17(25)23(18(26)22-19)12-16(24)21-10-8-14-4-6-15(7-5-14)29(20,27)28/h4-7,13H,2-3,8-12H2,1H3,(H,21,24)(H,22,26)(H2,20,27,28)
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 0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50539858
PNG
(CHEMBL4639447)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCOc3ccc4oc(=O)ccc4c3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C24H25N5O7/c1-14-11-28(24(33)25-23(14)32)21-10-18(20(13-30)35-21)29-12-16(26-27-29)3-2-8-34-17-5-6-19-15(9-17)4-7-22(31)36-19/h4-7,9,11-12,18,20-21,30H,2-3,8,10,13H2,1H3,(H,25,32,33)/t18-,20+,21+/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay

J Med Chem 63: 7392-7409 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00636
BindingDB Entry DOI: 10.7270/Q2F47SNQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50539856
PNG
(CHEMBL4649280)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCCOc3cc(=O)oc4ccccc34)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C25H27N5O7/c1-15-12-29(25(34)26-24(15)33)22-10-18(21(14-31)36-22)30-13-16(27-28-30)6-4-5-9-35-20-11-23(32)37-19-8-3-2-7-17(19)20/h2-3,7-8,11-13,18,21-22,31H,4-6,9-10,14H2,1H3,(H,26,33,34)/t18-,21+,22+/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay

J Med Chem 63: 7392-7409 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00636
BindingDB Entry DOI: 10.7270/Q2F47SNQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513289
PNG
(CHEMBL4435918)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24)
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 0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513291
PNG
(CHEMBL4448793)
Show SMILES [#6]-[#6]-1-[#6]-[#6]-[#6]C2([#6]-1)[#7]-[#6](=O)-[#7](-[#6]-[#6](=O)-[#7]-c1ccc([Se;v2][#6]-c3ccc(cc3)S([#7])(=O)=O)cc1)-[#6]2=O
Show InChI InChI=1S/C24H28N4O5SSe/c1-16-3-2-12-24(13-16)22(30)28(23(31)27-24)14-21(29)26-18-6-10-20(11-7-18)35-15-17-4-8-19(9-5-17)34(25,32)33/h4-11,16H,2-3,12-15H2,1H3,(H,26,29)(H,27,31)(H2,25,32,33)
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 0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513285
PNG
(CHEMBL4553772)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C19H26N4O5S/c20-29(27,28)15-7-5-14(6-8-15)9-12-21-16(24)13-23-17(25)19(22-18(23)26)10-3-1-2-4-11-19/h5-8H,1-4,9-13H2,(H,21,24)(H,22,26)(H2,20,27,28)
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 0.710n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))		BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1 |r|
Show InChI InChI=1S/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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 0.730n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay

J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50528166
PNG
(CHEMBL4519039)
Show SMILES NS(=O)(=O)c1ccc(O[P@@](=O)(OCC#C)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19)/t22-/m0/s1
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 0.780n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydratio...

J Med Chem 63: 5185-5200 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02135
BindingDB Entry DOI: 10.7270/Q2W380S2
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))		BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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 0.790n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay

J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50513282
PNG
(CHEMBL4473062)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)
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 0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513293
PNG
(CHEMBL4471521)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C17H22N4O5S/c1-11-3-2-8-17(9-11)15(23)21(16(24)20-17)10-14(22)19-12-4-6-13(7-5-12)27(18,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,24)(H2,18,25,26)
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 0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50513289
PNG
(CHEMBL4435918)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24)
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 0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM50515303
PNG
(CHEMBL4435346)
Show SMILES NS(=O)(=O)c1ccc(OCCCCN(CC#C)CC#C)cc1
Show InChI InChI=1S/C16H20N2O3S/c1-3-11-18(12-4-2)13-5-6-14-21-15-7-9-16(10-8-15)22(17,19)20/h1-2,7-10H,5-6,11-14H2,(H2,17,19,20)
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 0.800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-...

J Med Chem 62: 7233-7249 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00845
BindingDB Entry DOI: 10.7270/Q2D79FRD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))		BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C26H22FNO4/c1-17(19-7-10-22(23(27)16-19)18-5-3-2-4-6-18)26(30)28-13-14-31-21-9-11-24-20(15-21)8-12-25(29)32-24/h2-12,15-17H,13-14H2,1H3,(H,28,30)
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 0.810n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay

J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50280336
PNG
(CHEMBL4165727)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(Cn2ccc(=O)[nH]c2=O)nn1
Show InChI InChI=1S/C13H12N6O4S/c14-24(22,23)11-3-1-10(2-4-11)19-8-9(16-17-19)7-18-6-5-12(20)15-13(18)21/h1-6,8H,7H2,(H2,14,22,23)(H,15,20,21)
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 0.850n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2

ACS Med Chem Lett 8: 1314-1319 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00399
BindingDB Entry DOI: 10.7270/Q29P345B
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM50515302
PNG
(CHEMBL4462614)
Show SMILES NS(=O)(=O)c1ccc(SCC#C)cc1
Show InChI InChI=1S/C9H9NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
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 0.860n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-...

J Med Chem 62: 7233-7249 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00845
BindingDB Entry DOI: 10.7270/Q2D79FRD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50174039
PNG
(3-(3-Phenyl-ureido)-benzenesulfonamide | CHEMBL370...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C13H13N3O3S/c14-20(18,19)12-8-4-7-11(9-12)16-13(17)15-10-5-2-1-3-6-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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 0.890n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01906
BindingDB Entry DOI: 10.7270/Q2WQ07PS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50528492
PNG
(CHEMBL4557250)
Show SMILES Nc1nc(SCc2cccc(CO)c2)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C19H14N4O2S/c20-8-14-17(16-5-2-6-25-16)15(9-21)19(23-18(14)22)26-11-13-4-1-3-12(7-13)10-24/h1-7,24H,10-11H2,(H2,22,23)
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 0.980n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50528505
PNG
(CHEMBL4521115)
Show SMILES Nc1nc(SCc2cccc(c2)C#N)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C19H11N5OS/c20-8-12-3-1-4-13(7-12)11-26-19-15(10-22)17(16-5-2-6-25-16)14(9-21)18(23)24-19/h1-7H,11H2,(H2,23,24)
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 1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50528166
PNG
(CHEMBL4519039)
Show SMILES NS(=O)(=O)c1ccc(O[P@@](=O)(OCC#C)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19)/t22-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydratio...

J Med Chem 63: 5185-5200 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02135
BindingDB Entry DOI: 10.7270/Q2W380S2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50528495
PNG
(CHEMBL4521162)
Show SMILES COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5O2S/c1-28-21(27)14-5-2-4-13(8-14)12-29-20-17(10-23)18(15-6-3-7-25-11-15)16(9-22)19(24)26-20/h2-8,11H,12H2,1H3,(H2,24,26)
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 1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513282
PNG
(CHEMBL4473062)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)
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 1.20n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50539849
PNG
(CHEMBL4632724)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(COC(=O)c3ccc(cc3)S(N)(=O)=O)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H22N6O8S/c1-11-7-25(20(30)22-18(11)28)17-6-15(16(9-27)34-17)26-8-13(23-24-26)10-33-19(29)12-2-4-14(5-3-12)35(21,31)32/h2-5,7-8,15-17,27H,6,9-10H2,1H3,(H2,21,31,32)(H,22,28,30)/t15-,16+,17+/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay

J Med Chem 63: 7392-7409 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00636
BindingDB Entry DOI: 10.7270/Q2F47SNQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50584298
PNG
(CHEMBL5081441)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1
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 1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01906
BindingDB Entry DOI: 10.7270/Q2WQ07PS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50528487
PNG
(CHEMBL4581984)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
Show InChI InChI=1S/C19H13N5O2S/c20-8-13-16(15-5-2-6-26-15)14(9-21)19(24-17(13)22)27-10-11-3-1-4-12(7-11)18(23)25/h1-7H,10H2,(H2,22,24)(H2,23,25)
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 1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50513292
PNG
(CHEMBL4541654)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
Show InChI InChI=1S/C16H20N4O5S/c17-26(24,25)12-6-4-11(5-7-12)18-13(21)10-20-14(22)16(19-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,21)(H,19,23)(H2,17,24,25)
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 1.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50528488
PNG
(CHEMBL4440752)
Show SMILES Nc1nc(SCc2cccnc2)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C17H11N5OS/c18-7-12-15(14-4-2-6-23-14)13(8-19)17(22-16(12)20)24-10-11-3-1-5-21-9-11/h1-6,9H,10H2,(H2,20,22)
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 1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method

J Med Chem 62: 6894-6912 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50530219
PNG
(CHEMBL4454983)
Show SMILES [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC |r,TLB:2:3:50:21.18,27:21:50:10.5.3,28:27:23:16.18,10:16:46.47.27:23,THB:8:7:3.2:10.13.12,52:24:50.46.47:21,19:18:50:10.5.3,19:18:46.47.27:23,47:50:21.18:10.5.3,11:10:50:21.18,26:27:23:16.18,24:23:46.47.27:16.18,48:47:23:16.18|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry

J Med Chem 62: 1887-1901 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01372
BindingDB Entry DOI: 10.7270/Q2PR80F8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50530219
PNG
(CHEMBL4454983)
Show SMILES [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC |r,TLB:2:3:50:21.18,27:21:50:10.5.3,28:27:23:16.18,10:16:46.47.27:23,THB:8:7:3.2:10.13.12,52:24:50.46.47:21,19:18:50:10.5.3,19:18:46.47.27:23,47:50:21.18:10.5.3,11:10:50:21.18,26:27:23:16.18,24:23:46.47.27:16.18,48:47:23:16.18|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry

J Med Chem 62: 1887-1901 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01372
BindingDB Entry DOI: 10.7270/Q2PR80F8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50584293
PNG
(CHEMBL5087348)
Show SMILES COC(=O)C(CC(C)C)NC(=O)Nc1ccc(cc1)S(N)(=O)=O
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01906
BindingDB Entry DOI: 10.7270/Q2WQ07PS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50513290
PNG
(CHEMBL4444589)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C16H20N4O5S/c17-26(24,25)12-5-3-11(4-6-12)9-18-13(21)10-20-14(22)16(19-15(20)23)7-1-2-8-16/h3-6H,1-2,7-10H2,(H,18,21)(H,19,23)(H2,17,24,25)
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 1.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50513293
PNG
(CHEMBL4471521)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C17H22N4O5S/c1-11-3-2-8-17(9-11)15(23)21(16(24)20-17)10-14(22)19-12-4-6-13(7-5-12)27(18,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,24)(H2,18,25,26)
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 1.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay

Eur J Med Chem 177: 188-197 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.058
BindingDB Entry DOI: 10.7270/Q2T156ZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50584308
PNG
(CHEMBL5086638)
Show SMILES CN(CCc1ccccc1)C(=O)Nc1cccc(c1)S(N)(=O)=O
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01906
BindingDB Entry DOI: 10.7270/Q2WQ07PS
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))		BDBM50369931
PNG
(CHEMBL4167555)
Show SMILES CN1CCN(C[C@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...

Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50528172
PNG
(CHEMBL4465406)
Show SMILES NS(=O)(=O)c1ccc(OP(=O)(N2CCCC2)c2ccccc2)cc1
Show InChI InChI=1S/C16H19N2O4PS/c17-24(20,21)16-10-8-14(9-11-16)22-23(19,18-12-4-5-13-18)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(H2,17,20,21)
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 1.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydratio...

J Med Chem 63: 5185-5200 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02135
BindingDB Entry DOI: 10.7270/Q2W380S2
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50253215
PNG
(CHEMBL4093916)
Show SMILES NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2cc(Br)cc(OC(F)(F)F)c2)cc1
Show InChI InChI=1S/C15H11BrF3N3O4SSe/c16-9-5-8(6-11(7-9)26-15(17,18)19)13(23)22-14(28)21-10-1-3-12(4-2-10)27(20,24)25/h1-7H,(H2,20,24,25)(H2,21,22,23,28)
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 1.70n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze, NEUROFARBA Dept., Sezione di Scienze Farmaceutiche, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Florence, Italy.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measure...

Bioorg Med Chem 25: 3567-3573 (2017)


Article DOI: 10.1016/j.bmc.2017.05.014
BindingDB Entry DOI: 10.7270/Q27H1N1N
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50457328
PNG
(CHEMBL4204740)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#6]-[#6]-[#7]-[#6](=[Se;v2])-[#7]-c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C15H16BrN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23)
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 1.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stoppe...

ACS Med Chem Lett 8: 963-968 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00280
BindingDB Entry DOI: 10.7270/Q2TT4TKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))		BDBM50253234
PNG
(CHEMBL4101645)
Show SMILES CCCCCCCc1ccc(cc1)C(=O)NC(=[Se])Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H27N3O3SSe/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)20(25)24-21(29)23-18-12-14-19(15-13-18)28(22,26)27/h8-15H,2-7H2,1H3,(H2,22,26,27)(H2,23,24,25,29)
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 1.80n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze, NEUROFARBA Dept., Sezione di Scienze Farmaceutiche, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Florence, Italy.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measure...

Bioorg Med Chem 25: 3567-3573 (2017)


Article DOI: 10.1016/j.bmc.2017.05.014
BindingDB Entry DOI: 10.7270/Q27H1N1N
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50505387
PNG
(CHEMBL4452162)
Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C20H16N6O2/c1-2-17(27)22-14-10-8-13(9-11-14)16-12-25-19(18(21)23-16)24-26(20(25)28)15-6-4-3-5-7-15/h2-12H,1H2,(H2,21,23)(H,22,27)
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 1.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay

J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM50280256
PNG
(CHEMBL4163797)
Show SMILES Nc1ncnc2n(Cc3cn(nn3)-c3ccc(cc3)S(N)(=O)=O)cnc12
Show InChI InChI=1S/C14H13N9O2S/c15-13-12-14(18-7-17-13)22(8-19-12)5-9-6-23(21-20-9)10-1-3-11(4-2-10)26(16,24)25/h1-4,6-8H,5H2,(H2,15,17,18)(H2,16,24,25)
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 1.90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay

ACS Med Chem Lett 8: 1314-1319 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00399
BindingDB Entry DOI: 10.7270/Q29P345B
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50369749
PNG
(CHEMBL4161993)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H26N4O6S2/c26-36(32,33)22-10-6-19(7-11-22)24(30)28-14-15-29(21(17-28)16-18-4-2-1-3-5-18)25(31)20-8-12-23(13-9-20)37(27,34)35/h1-13,21H,14-17H2,(H2,26,32,33)(H2,27,34,35)/t21-/m0/s1
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 2n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...

Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
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